Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -527.968311 |
Energy at 298.15K | |
HF Energy | -527.724677 |
Nuclear repulsion energy | 88.428208 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 1767 | 1767 | 357.07 | |||
2 | A' | 865 | 865 | 100.02 | |||
3 | A' | 531 | 531 | 1.43 |
A | B | C |
---|---|---|
8.19840 | 0.21789 | 0.21225 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.607 | 0.000 |
S2 | -0.499 | -0.891 | 0.000 |
O3 | 0.998 | 1.250 | 0.000 |
N1 | S2 | O3 | |
---|---|---|---|
N1 | 1.5785 | 1.1875 | S2 | 1.5785 | 2.6126 | O3 | 1.1875 | 2.6126 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | O3 | 141.249 |